[This corrects the article DOI: 10.1039/C9RA09476H.].
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http://dx.doi.org/10.1039/d4ra90017k | DOI Listing |
Org Lett
January 2025
School of Pharmacy, Yantai University, Yantai 264005, P. R. China.
Compared with the energetically favorable 5- or 6-membered fluoro-functionalized heterocycles, the construction of medium-sized fluoro-heterocycles is relatively under-researched because of their inherently unfavorable enthalpic and entropic nature. Based on rational design and DFT calculations, a novel photocatalytic difluoromethyl radical-initiated intramolecular 7--trig cyclization was realized, thus affording a sustainable route for the synthesis of challenging fluoro-functionalized medium-sized -heterocycles. Depending on atomic dipole moment corrected Hirshfeld population (ADCH) charge calculations, the chemoselective 6--trig radical cyclizations were further replenished.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Centre for Research in Molecular Modeling, Concordia University, Montreal, Canada.
The capture of toxic chemicals such as NH, HS, NO and SO is essential due to the tremendous threats they pose to human health and the environment. The M-MOF-74 family of metal-organic frameworks has recently gained attention as a promising category of sorbent materials for the capture of toxic chemicals; however, no clear and comprehensive relationships have been established between the capability of the M-MOF-74 to capture all target toxic chemicals and their properties such as the nature and magnetic state of the metal sites. Density-functional theory (DFT) is employed to investigate the binding energy of target molecules on M-MOF-74 with different metals including Mg, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn.
View Article and Find Full Text PDFJ Chem Inf Model
January 2025
Department of Life Science Informatics and Data Science, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Friedrich-Hirzebruch-Allee 5/6, Bonn D-53115, Germany.
Explaining the predictions of machine learning models is of critical importance for integrating predictive modeling in drug discovery projects. We have generated a test system for predicting isoform selectivity of phosphoinositide 3-kinase (PI3K) inhibitors and systematically analyzed correct predictions of selective inhibitors using a new methodology termed MolAnchor, which is based on the "anchors" concept from explainable artificial intelligence. The approach is designed to generate chemically intuitive explanations of compound predictions.
View Article and Find Full Text PDFCarbon dioxide capture is a vital approach for mitigating air pollution and global warming. In this context, metal-organic frameworks are promising candidates. Particularly, MIL-88A (M), where the metal nodes (M) are connected to fumarate linkers in its structure, has demonstrated significant potential for CO capture.
View Article and Find Full Text PDFFront Antibiot
September 2024
Research and Education, Clinical Research Education and Management Services (CREAMS), Lilongwe, Malawi.
Background: Childhood remains a vulnerable period and a key determiner for adult health. Various illnesses experienced by children in their early years determine future performance and contribution to society. Acute and chronic infectious diseases, undernutrition, and early childhood non-communicable diseases have greatly been linked to intellectual disability, poor childhood development, increased morbidity, and household and healthcare economic costs.
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